2-(4-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 528555
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(n(nc1C)CCO)C)CN1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCN(CC1)C(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C20H28N4O3/c1-15-19(16(2)24(21-15)12-13-25)14-22-8-10-23(11-9-22)20(26)17-4-6-18(27-3)7-5-17/h4-7,25H,8-14H2,1-3H3
• InChIKey: JGOXXTGWYWYOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-3,5-dimethylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[4-(4-methoxybenzoyl)-1-piperazinyl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29942274
• LogD (pH = 7.4): 0.70075196
• Log P: 0.7538492
• 摩尔折射率: 116.9926 cm^3
• 极化性: 39.8398 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.48
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6